7 papers
The Structure, Dynamics and Electronic Structure of Liquid Ag-Se Alloys Investigated by Ab Initio Simulation
F. Kirchhoff, J. M. Holender, M. J. Gillan
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three…
The Influence of Gradient Corrections on Bulk and Surface Properties of TiO2 and SnO2
J. Goniakowski, J. M. Holender, L. N. Kantorovich +2
First-principles calculations based on density functional theory and the pseudo\-potential method have been used to investigate the influence of gradient corrections to the standar…
The Ab-Initio Simulation of the Liquid Ga-Se System
J. M. Holender, M. J. Gillan
Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations GaSe, GaSe and GaSe at the temperature 1300~K. The simulations are b…
Ab-initio simulation of high-temperature liquid selenium
F. Kirchhoff, M. J. Gillan, J. M. Holender
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is…
Complex ion formation in liquid Ag-Se alloys
F. Kirchhoff, J. M. Holender, M. J. Gillan
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simula…
The Energetics and Electronic Structure of Defective and Irregular Surfaces on MgO
L. N. Kantorovich, J. M. Holender, M. J. Gillan
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic de…